2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide

C20H30F2N6O3 — CID 137399625

IUPAC2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide
SMILESO=C(N[C@@H]1CCCNC1)c1cnc(NCCOC(F)F)nc1/N=C/C1CCC(O)CC1
InChIInChI=1S/C20H30F2N6O3/c21-19(22)31-9-8-24-20-26-12-16(18(30)27-14-2-1-7-23-11-14)17(28-20)25-10-13-3-5-15(29)6-4-13/h10,12-15,19,23,29H,1-9,11H2,(H,27,30)(H,24,26,28)/b25-10+/t13?,14-,15?/m1/s1
InChIKeyREVZOHKUWRTWGN-MGNPRUEQSA-N
MW440.50 g/mol
LogP1.86
Rot. Bonds9

About 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide

2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 137399625) has the molecular formula C20H30F2N6O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide
PubChem CID137399625
Molecular FormulaC20H30F2N6O3
Molecular Weight440.50 g/mol
Exact Mass440.23
IUPAC Name2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide
SMILESO=C(N[C@@H]1CCCNC1)c1cnc(NCCOC(F)F)nc1/N=C/C1CCC(O)CC1
InChIInChI=1S/C20H30F2N6O3/c21-19(22)31-9-8-24-20-26-12-16(18(30)27-14-2-1-7-23-11-14)17(28-20)25-10-13-3-5-15(29)6-4-13/h10,12-15,19,23,29H,1-9,11H2,(H,27,30)(H,24,26,28)/b25-10+/t13?,14-,15?/m1/s1
InChIKeyREVZOHKUWRTWGN-MGNPRUEQSA-N
XLogP1.86
TPSA120.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide
CID 137399120
2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
CID 137399131
N-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide
CID 137399146
2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
CID 137399075
2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 137399665
2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide
CID 137399567
methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate
CID 137379965
2-[4-(difluoromethoxy)anilino]-N-piperidin-3-ylbenzamide
CID 119425043
ethyl 4-methyl-2-(piperidin-3-ylamino)pyrimidine-5-carboxylate
CID 83181624
2,3-dihydroxy-N-piperidin-3-ylbenzamide
CID 114343480
5-chloro-1-methyl-N-piperidin-3-ylpyrazole-4-carboxamide
CID 115044845
2-(cyclopropylamino)-4-ethoxy-N-[(1R,4S)-4-hydroxycyclooctyl]pyrimidine-5-carboxamide
CID 173027050

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide (CID 137399625) is 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide is O=C(N[C@@H]1CCCNC1)c1cnc(NCCOC(F)F)nc1/N=C/C1CCC(O)CC1.
What is the InChIKey of 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is REVZOHKUWRTWGN-MGNPRUEQSA-N. The full InChI is InChI=1S/C20H30F2N6O3/c21-19(22)31-9-8-24-20-26-12-16(18(30)27-14-2-1-7-23-11-14)17(28-20)25-10-13-3-5-15(29)6-4-13/h10,12-15,19,23,29H,1-9,11H2,(H,27,30)(H,24,26,28)/b25-10+/t13?,14-,15?/m1/s1.
What are the key properties of 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide?
2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 1.86, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 137399625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).