N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine

C17H21Cl2N5O — CID 169253349

IUPACN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine
SMILESCOc1cnc(N2CCNCC2)nc1N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H21Cl2N5O/c1-11(13-4-3-12(18)9-14(13)19)22-16-15(25-2)10-21-17(23-16)24-7-5-20-6-8-24/h3-4,9-11,20H,5-8H2,1-2H3,(H,21,22,23)/t11-/m1/s1
InChIKeyNDOPMQXGZMHIIP-LLVKDONJSA-N
MW382.30 g/mol
LogP3.37
Rot. Bonds5

About N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine (PubChem CID 169253349) has the molecular formula C17H21Cl2N5O and a molecular weight of 382.30 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine
PubChem CID169253349
Molecular FormulaC17H21Cl2N5O
Molecular Weight382.30 g/mol
Exact Mass381.11
IUPAC NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine
SMILESCOc1cnc(N2CCNCC2)nc1N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H21Cl2N5O/c1-11(13-4-3-12(18)9-14(13)19)22-16-15(25-2)10-21-17(23-16)24-7-5-20-6-8-24/h3-4,9-11,20H,5-8H2,1-2H3,(H,21,22,23)/t11-/m1/s1
InChIKeyNDOPMQXGZMHIIP-LLVKDONJSA-N
XLogP3.37
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-5-[4-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methoxypyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 169253479
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
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline
CID 86689051
(4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one
CID 170309837
(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
[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
[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid
CID 170309918
[(3R,4S)-1-[4-[1-(2,4-dichlorophenyl)ethylamino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid
CID 170309925
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine
CID 170166724
tert-butyl 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 169253274
[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methanone
CID 170403838

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine (CID 169253349) is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine is COc1cnc(N2CCNCC2)nc1N[C@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine?
The InChIKey is NDOPMQXGZMHIIP-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21Cl2N5O/c1-11(13-4-3-12(18)9-14(13)19)22-16-15(25-2)10-21-17(23-16)24-7-5-20-6-8-24/h3-4,9-11,20H,5-8H2,1-2H3,(H,21,22,23)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine?
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine has a molecular weight of 382.30 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 169253349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).