2-(aminomethyl)-5-methoxy-N-propan-2-ylpyrimidin-4-amine;5-methoxy-4-(propan-2-ylamino)pyrimidine-2-carbonitrile

C18H28N8O2 — CID 158192017

IUPAC2-(aminomethyl)-5-methoxy-N-propan-2-ylpyrimidin-4-amine;5-methoxy-4-(propan-2-ylamino)pyrimidine-2-carbonitrile
SMILESCOc1cnc(C#N)nc1NC(C)C.COc1cnc(CN)nc1NC(C)C
InChIInChI=1S/C9H16N4O.C9H12N4O/c2*1-6(2)12-9-7(14-3)5-11-8(4-10)13-9/h5-6H,4,10H2,1-3H3,(H,11,12,13);5-6H,1-3H3,(H,11,12,13)
InChIKeyFZWJLWQJJFIBJM-UHFFFAOYSA-N
MW388.48 g/mol
LogP1.94
Rot. Bonds7

About 2-(aminomethyl)-5-methoxy-N-propan-2-ylpyrimidin-4-amine;5-methoxy-4-(propan-2-ylamino)pyrimidine-2-carbonitrile

2-(aminomethyl)-5-methoxy-N-propan-2-ylpyrimidin-4-amine;5-methoxy-4-(propan-2-ylamino)pyrimidine-2-carbonitrile (PubChem CID 158192017) has the molecular formula C18H28N8O2 and a molecular weight of 388.48 g/mol. Its IUPAC name is 2-(aminomethyl)-5-methoxy-N-propan-2-ylpyrimidin-4-amine;5-methoxy-4-(propan-2-ylamino)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name2-(aminomethyl)-5-methoxy-N-propan-2-ylpyrimidin-4-amine;5-methoxy-4-(propan-2-ylamino)pyrimidine-2-carbonitrile
PubChem CID158192017
Molecular FormulaC18H28N8O2
Molecular Weight388.48 g/mol
Exact Mass388.23
IUPAC Name2-(aminomethyl)-5-methoxy-N-propan-2-ylpyrimidin-4-amine;5-methoxy-4-(propan-2-ylamino)pyrimidine-2-carbonitrile
SMILESCOc1cnc(C#N)nc1NC(C)C.COc1cnc(CN)nc1NC(C)C
InChIInChI=1S/C9H16N4O.C9H12N4O/c2*1-6(2)12-9-7(14-3)5-11-8(4-10)13-9/h5-6H,4,10H2,1-3H3,(H,11,12,13);5-6H,1-3H3,(H,11,12,13)
InChIKeyFZWJLWQJJFIBJM-UHFFFAOYSA-N
XLogP1.94
TPSA143.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

5-Methoxy-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25129175
5-methoxy-4-N-pentan-2-ylpyrimidine-2,4-diamine
CID 70856478
2-(aminomethyl)-5-methoxy-N-propan-2-ylpyrimidin-4-amine
CID 51040503
5-methoxy-N-propan-2-yl-2-pyrimidin-2-ylpyrimidin-4-amine
CID 51042020
5-methoxy-N-propan-2-yl-2-pyrazin-2-ylpyrimidin-4-amine
CID 51042237
5-Methoxy-4-(piperazin-1-yl)-2-(trifluoromethyl)pyrimidine
CID 27282734
2-(aminomethyl)-N-propan-2-yl-5-propan-2-yloxypyrimidin-4-amine
CID 51042446
6-methyl-2-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]oxybutan-2-yl]-1,3,5-triazine-2,4-diamine
CID 21348570
2-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]oxypropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 141901244
N-(4-fluorobutyl)-5-methoxy-2-methylpyrimidin-4-amine
CID 144454471
2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethoxy)pyrimidine
CID 166704453
5-(difluoromethoxy)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidine
CID 166704946

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-methoxy-N-propan-2-ylpyrimidin-4-amine;5-methoxy-4-(propan-2-ylamino)pyrimidine-2-carbonitrile?
The IUPAC name of 2-(aminomethyl)-5-methoxy-N-propan-2-ylpyrimidin-4-amine;5-methoxy-4-(propan-2-ylamino)pyrimidine-2-carbonitrile (CID 158192017) is 2-(aminomethyl)-5-methoxy-N-propan-2-ylpyrimidin-4-amine;5-methoxy-4-(propan-2-ylamino)pyrimidine-2-carbonitrile.
What is the SMILES notation for 2-(aminomethyl)-5-methoxy-N-propan-2-ylpyrimidin-4-amine;5-methoxy-4-(propan-2-ylamino)pyrimidine-2-carbonitrile?
The canonical SMILES for 2-(aminomethyl)-5-methoxy-N-propan-2-ylpyrimidin-4-amine;5-methoxy-4-(propan-2-ylamino)pyrimidine-2-carbonitrile is COc1cnc(C#N)nc1NC(C)C.COc1cnc(CN)nc1NC(C)C.
What is the InChIKey of 2-(aminomethyl)-5-methoxy-N-propan-2-ylpyrimidin-4-amine;5-methoxy-4-(propan-2-ylamino)pyrimidine-2-carbonitrile?
The InChIKey is FZWJLWQJJFIBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O.C9H12N4O/c2*1-6(2)12-9-7(14-3)5-11-8(4-10)13-9/h5-6H,4,10H2,1-3H3,(H,11,12,13);5-6H,1-3H3,(H,11,12,13).
What are the key properties of 2-(aminomethyl)-5-methoxy-N-propan-2-ylpyrimidin-4-amine;5-methoxy-4-(propan-2-ylamino)pyrimidine-2-carbonitrile?
2-(aminomethyl)-5-methoxy-N-propan-2-ylpyrimidin-4-amine;5-methoxy-4-(propan-2-ylamino)pyrimidine-2-carbonitrile has a molecular weight of 388.48 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-methoxy-N-propan-2-ylpyrimidin-4-amine;5-methoxy-4-(propan-2-ylamino)pyrimidine-2-carbonitrile is sourced from PubChem (CID 158192017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).