4-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-6-methoxypyrimidine-2,4-diamine

C12H23N5O — CID 125445228

IUPAC4-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-6-methoxypyrimidine-2,4-diamine
SMILESCOc1cc(NC[C@H](C(C)C)N(C)C)nc(N)n1
InChIInChI=1S/C12H23N5O/c1-8(2)9(17(3)4)7-14-10-6-11(18-5)16-12(13)15-10/h6,8-9H,7H2,1-5H3,(H3,13,14,15,16)/t9-/m1/s1
InChIKeyLBSSMDKORYSURC-SECBINFHSA-N
MW253.35 g/mol
LogP1.07
Rot. Bonds6

About 4-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-6-methoxypyrimidine-2,4-diamine

4-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-6-methoxypyrimidine-2,4-diamine (PubChem CID 125445228) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-6-methoxypyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-6-methoxypyrimidine-2,4-diamine
PubChem CID125445228
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC Name4-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-6-methoxypyrimidine-2,4-diamine
SMILESCOc1cc(NC[C@H](C(C)C)N(C)C)nc(N)n1
InChIInChI=1S/C12H23N5O/c1-8(2)9(17(3)4)7-14-10-6-11(18-5)16-12(13)15-10/h6,8-9H,7H2,1-5H3,(H3,13,14,15,16)/t9-/m1/s1
InChIKeyLBSSMDKORYSURC-SECBINFHSA-N
XLogP1.07
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-methoxypyrimidine-2,4-diamine
CID 114053245
4-N-[[1-(dimethylamino)cyclohexyl]methyl]-6-methoxypyrimidine-2,4-diamine
CID 131892110
4-N-dodecyl-6-methoxypyrimidine-2,4-diamine
CID 91378772
6-methoxy-4-N-nonylpyrimidine-2,4-diamine
CID 91451166
6-methoxy-4-N-nonadecylpyrimidine-2,4-diamine
CID 91279272
6-N-ethyl-4-N-(2-methoxypropyl)pyrimidine-2,4,6-triamine
CID 102701909
N-(2,3-dimethylbutyl)-6-methoxy-2-methylpyrimidin-4-amine
CID 66325089
6-[(2-amino-6-methoxypyrimidin-4-yl)amino]hexan-1-ol
CID 114053267
N-(2-chloropropyl)-6-methoxy-2-methylpyrimidin-4-amine
CID 66332895
6-methoxy-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 103817433
2-tert-butyl-6-methoxy-N-(2-methylpropyl)pyrimidin-4-amine
CID 82456804
4-N-(2-methylpropyl)pyrimidine-2,4,6-triamine
CID 80770441

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-6-methoxypyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-6-methoxypyrimidine-2,4-diamine (CID 125445228) is 4-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-6-methoxypyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-6-methoxypyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-6-methoxypyrimidine-2,4-diamine is COc1cc(NC[C@H](C(C)C)N(C)C)nc(N)n1.
What is the InChIKey of 4-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-6-methoxypyrimidine-2,4-diamine?
The InChIKey is LBSSMDKORYSURC-SECBINFHSA-N. The full InChI is InChI=1S/C12H23N5O/c1-8(2)9(17(3)4)7-14-10-6-11(18-5)16-12(13)15-10/h6,8-9H,7H2,1-5H3,(H3,13,14,15,16)/t9-/m1/s1.
What are the key properties of 4-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-6-methoxypyrimidine-2,4-diamine?
4-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-6-methoxypyrimidine-2,4-diamine has a molecular weight of 253.35 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-6-methoxypyrimidine-2,4-diamine is sourced from PubChem (CID 125445228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).