4-(butylamino)-2-(2-cyanopropan-2-ylamino)-6-methoxypyrimidine-5-carbonitrile

C14H20N6O — CID 20510252

IUPAC4-(butylamino)-2-(2-cyanopropan-2-ylamino)-6-methoxypyrimidine-5-carbonitrile
SMILESCCCCNc1nc(NC(C)(C)C#N)nc(OC)c1C#N
InChIInChI=1S/C14H20N6O/c1-5-6-7-17-11-10(8-15)12(21-4)19-13(18-11)20-14(2,3)9-16/h5-7H2,1-4H3,(H2,17,18,19,20)
InChIKeyMKZKBAWENMUZSZ-UHFFFAOYSA-N
MW288.36 g/mol
LogP2.28
Rot. Bonds7

About 4-(butylamino)-2-(2-cyanopropan-2-ylamino)-6-methoxypyrimidine-5-carbonitrile

4-(butylamino)-2-(2-cyanopropan-2-ylamino)-6-methoxypyrimidine-5-carbonitrile (PubChem CID 20510252) has the molecular formula C14H20N6O and a molecular weight of 288.36 g/mol. Its IUPAC name is 4-(butylamino)-2-(2-cyanopropan-2-ylamino)-6-methoxypyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(butylamino)-2-(2-cyanopropan-2-ylamino)-6-methoxypyrimidine-5-carbonitrile
PubChem CID20510252
Molecular FormulaC14H20N6O
Molecular Weight288.36 g/mol
Exact Mass288.17
IUPAC Name4-(butylamino)-2-(2-cyanopropan-2-ylamino)-6-methoxypyrimidine-5-carbonitrile
SMILESCCCCNc1nc(NC(C)(C)C#N)nc(OC)c1C#N
InChIInChI=1S/C14H20N6O/c1-5-6-7-17-11-10(8-15)12(21-4)19-13(18-11)20-14(2,3)9-16/h5-7H2,1-4H3,(H2,17,18,19,20)
InChIKeyMKZKBAWENMUZSZ-UHFFFAOYSA-N
XLogP2.28
TPSA106.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-butyl-6-methoxypyrimidine-2,4-diamine
CID 103817396
4-N-butyl-5-iodo-6-methoxypyrimidine-2,4-diamine
CID 135271025
6-Amino-5-cyano-2-cyanoimino-4-ethoxy-1h-pyrimidine
CID 132275649
6-methoxy-5-methyl-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine
CID 66326659
6-methoxy-5-methyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine
CID 105940347
6-methoxy-5-methyl-N-(5,5,5-trifluoropentyl)pyrimidin-4-amine
CID 113327811
2,2-difluoro-N'-(6-methoxy-5-methylpyrimidin-4-yl)propane-1,3-diamine
CID 114384334
N-(2,2-difluoroethyl)-6-methoxy-5-methylpyrimidin-4-amine
CID 115407566
6-methoxy-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
CID 115520491
5-[(3-Fluoropropylamino)methyl]-6-methoxypyrimidin-4-amine
CID 115733009
4-Amino-6-methoxy-2-methyl-5-pyrimidinecarbonitrile
CID 2726801
N'-[5-cyano-2-(dimethylamino)-6-ethoxypyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 15355321

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-2-(2-cyanopropan-2-ylamino)-6-methoxypyrimidine-5-carbonitrile?
The IUPAC name of 4-(butylamino)-2-(2-cyanopropan-2-ylamino)-6-methoxypyrimidine-5-carbonitrile (CID 20510252) is 4-(butylamino)-2-(2-cyanopropan-2-ylamino)-6-methoxypyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(butylamino)-2-(2-cyanopropan-2-ylamino)-6-methoxypyrimidine-5-carbonitrile?
The canonical SMILES for 4-(butylamino)-2-(2-cyanopropan-2-ylamino)-6-methoxypyrimidine-5-carbonitrile is CCCCNc1nc(NC(C)(C)C#N)nc(OC)c1C#N.
What is the InChIKey of 4-(butylamino)-2-(2-cyanopropan-2-ylamino)-6-methoxypyrimidine-5-carbonitrile?
The InChIKey is MKZKBAWENMUZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O/c1-5-6-7-17-11-10(8-15)12(21-4)19-13(18-11)20-14(2,3)9-16/h5-7H2,1-4H3,(H2,17,18,19,20).
What are the key properties of 4-(butylamino)-2-(2-cyanopropan-2-ylamino)-6-methoxypyrimidine-5-carbonitrile?
4-(butylamino)-2-(2-cyanopropan-2-ylamino)-6-methoxypyrimidine-5-carbonitrile has a molecular weight of 288.36 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-2-(2-cyanopropan-2-ylamino)-6-methoxypyrimidine-5-carbonitrile is sourced from PubChem (CID 20510252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).