5-chloro-4-N-[(2R)-2-(dimethylamino)-3-methylbutyl]-6-methylpyrimidine-2,4-diamine

C12H22ClN5 — CID 125443506

IUPAC5-chloro-4-N-[(2R)-2-(dimethylamino)-3-methylbutyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(NC[C@@H](C(C)C)N(C)C)c1Cl
InChIInChI=1S/C12H22ClN5/c1-7(2)9(18(4)5)6-15-11-10(13)8(3)16-12(14)17-11/h7,9H,6H2,1-5H3,(H3,14,15,16,17)/t9-/m0/s1
InChIKeyPKSZJFHEFNLYKH-VIFPVBQESA-N
MW271.80 g/mol
LogP2.02
Rot. Bonds5

About 5-chloro-4-N-[(2R)-2-(dimethylamino)-3-methylbutyl]-6-methylpyrimidine-2,4-diamine

5-chloro-4-N-[(2R)-2-(dimethylamino)-3-methylbutyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 125443506) has the molecular formula C12H22ClN5 and a molecular weight of 271.80 g/mol. Its IUPAC name is 5-chloro-4-N-[(2R)-2-(dimethylamino)-3-methylbutyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[(2R)-2-(dimethylamino)-3-methylbutyl]-6-methylpyrimidine-2,4-diamine
PubChem CID125443506
Molecular FormulaC12H22ClN5
Molecular Weight271.80 g/mol
Exact Mass271.16
IUPAC Name5-chloro-4-N-[(2R)-2-(dimethylamino)-3-methylbutyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(NC[C@@H](C(C)C)N(C)C)c1Cl
InChIInChI=1S/C12H22ClN5/c1-7(2)9(18(4)5)6-15-11-10(13)8(3)16-12(14)17-11/h7,9H,6H2,1-5H3,(H3,14,15,16,17)/t9-/m0/s1
InChIKeyPKSZJFHEFNLYKH-VIFPVBQESA-N
XLogP2.02
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.80
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-dimethyl-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 24994950
4-N-butyl-5,6-dimethylpyrimidine-2,4-diamine
CID 135271001
4-N-butyl-5-chloro-6-methylpyrimidine-2,4-diamine
CID 135271004
4,5-dimethyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 127050018
Pyrimidine, 2-amino-4-(gamma-diethylaminopropylamino)-5,6-dimethyl-
CID 114146
Pyrimidine, 2-amino-4-diethylaminoethylamino-5,6-dimethyl-
CID 85917032
(2S)-2-N,2-N-dimethyl-1-N-(2,5,6-trimethylpyrimidin-4-yl)pentane-1,2-diamine
CID 97117039
4-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-5,6-dimethylpyrimidine-2,4-diamine
CID 97122056
5-chloro-N~4~-(3-methoxy-2,2-dimethylpropyl)-6-methylpyrimidine-2,4-diamine
CID 122558047
5-chloro-N~4~-[rac-(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-6-methylpyrimidine-2,4-diamine
CID 122569183
5-chloro-N~4~-{1-[(diethylamino)methyl]cyclopropyl}-6-methylpyrimidine-2,4-diamine formate
CID 124205897
N~4~-[(1-acetylpiperidin-4-yl)methyl]-5-chloro-6-methylpyrimidine-2,4-diamine
CID 131892768

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[(2R)-2-(dimethylamino)-3-methylbutyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[(2R)-2-(dimethylamino)-3-methylbutyl]-6-methylpyrimidine-2,4-diamine (CID 125443506) is 5-chloro-4-N-[(2R)-2-(dimethylamino)-3-methylbutyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[(2R)-2-(dimethylamino)-3-methylbutyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[(2R)-2-(dimethylamino)-3-methylbutyl]-6-methylpyrimidine-2,4-diamine is Cc1nc(N)nc(NC[C@@H](C(C)C)N(C)C)c1Cl.
What is the InChIKey of 5-chloro-4-N-[(2R)-2-(dimethylamino)-3-methylbutyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is PKSZJFHEFNLYKH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22ClN5/c1-7(2)9(18(4)5)6-15-11-10(13)8(3)16-12(14)17-11/h7,9H,6H2,1-5H3,(H3,14,15,16,17)/t9-/m0/s1.
What are the key properties of 5-chloro-4-N-[(2R)-2-(dimethylamino)-3-methylbutyl]-6-methylpyrimidine-2,4-diamine?
5-chloro-4-N-[(2R)-2-(dimethylamino)-3-methylbutyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 271.80 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[(2R)-2-(dimethylamino)-3-methylbutyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 125443506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).