[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid

C18H20Cl2FN5O3 — CID 170309918

IUPAC[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid
SMILESC[C@@H](Nc1nc(N2CC[C@H](NC(=O)O)[C@H](O)C2)ncc1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H20Cl2FN5O3/c1-9(11-3-2-10(19)6-12(11)20)23-16-13(21)7-22-17(25-16)26-5-4-14(15(27)8-26)24-18(28)29/h2-3,6-7,9,14-15,24,27H,4-5,8H2,1H3,(H,28,29)(H,22,23,25)/t9-,14+,15-/m1/s1
InChIKeyCEAGNYZBNKBGOU-TURNYIBQSA-N
MW444.29 g/mol
LogP3.30
Rot. Bonds5

About [(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid

[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid (PubChem CID 170309918) has the molecular formula C18H20Cl2FN5O3 and a molecular weight of 444.29 g/mol. Its IUPAC name is [(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid
PubChem CID170309918
Molecular FormulaC18H20Cl2FN5O3
Molecular Weight444.29 g/mol
Exact Mass443.09
IUPAC Name[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid
SMILESC[C@@H](Nc1nc(N2CC[C@H](NC(=O)O)[C@H](O)C2)ncc1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H20Cl2FN5O3/c1-9(11-3-2-10(19)6-12(11)20)23-16-13(21)7-22-17(25-16)26-5-4-14(15(27)8-26)24-18(28)29/h2-3,6-7,9,14-15,24,27H,4-5,8H2,1H3,(H,28,29)(H,22,23,25)/t9-,14+,15-/m1/s1
InChIKeyCEAGNYZBNKBGOU-TURNYIBQSA-N
XLogP3.30
TPSA110.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4S)-1-[4-[1-(2,4-dichlorophenyl)ethylamino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid
CID 170309925
N-[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrrolidine-2-carboxamide
CID 170310195
tert-butyl (2R,5S)-2-[[(3S,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-(difluoromethoxy)pyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 169253335
3-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344183
3-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 169233804
(4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one
CID 170309837
3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid
CID 158117435
[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 170404269
3-[2-[(3R)-1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 170287378
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine
CID 170309909
(6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one
CID 170405587
(4R,5S)-4-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-2-one
CID 170405662

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid?
The IUPAC name of [(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid (CID 170309918) is [(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid.
What is the SMILES notation for [(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid?
The canonical SMILES for [(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid is C[C@@H](Nc1nc(N2CC[C@H](NC(=O)O)[C@H](O)C2)ncc1F)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid?
The InChIKey is CEAGNYZBNKBGOU-TURNYIBQSA-N. The full InChI is InChI=1S/C18H20Cl2FN5O3/c1-9(11-3-2-10(19)6-12(11)20)23-16-13(21)7-22-17(25-16)26-5-4-14(15(27)8-26)24-18(28)29/h2-3,6-7,9,14-15,24,27H,4-5,8H2,1H3,(H,28,29)(H,22,23,25)/t9-,14+,15-/m1/s1.
What are the key properties of [(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid?
[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid has a molecular weight of 444.29 g/mol, XLogP of 3.30, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid is sourced from PubChem (CID 170309918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).