2-[cyclopropyl(methyl)amino]-4-(2-hydroxyethylamino)-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile

C21H27N7O — CID 69034526

IUPAC2-[cyclopropyl(methyl)amino]-4-(2-hydroxyethylamino)-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile
SMILESCN(c1nc(NCCO)c(C#N)c(N2CCN(c3ccccc3)CC2)n1)C1CC1
InChIInChI=1S/C21H27N7O/c1-26(16-7-8-16)21-24-19(23-9-14-29)18(15-22)20(25-21)28-12-10-27(11-13-28)17-5-3-2-4-6-17/h2-6,16,29H,7-14H2,1H3,(H,23,24,25)
InChIKeyXMIREELCFMLAMH-UHFFFAOYSA-N
MW393.50 g/mol
LogP1.68
Rot. Bonds7

About 2-[cyclopropyl(methyl)amino]-4-(2-hydroxyethylamino)-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile

2-[cyclopropyl(methyl)amino]-4-(2-hydroxyethylamino)-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile (PubChem CID 69034526) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-[cyclopropyl(methyl)amino]-4-(2-hydroxyethylamino)-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[cyclopropyl(methyl)amino]-4-(2-hydroxyethylamino)-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile
PubChem CID69034526
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name2-[cyclopropyl(methyl)amino]-4-(2-hydroxyethylamino)-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile
SMILESCN(c1nc(NCCO)c(C#N)c(N2CCN(c3ccccc3)CC2)n1)C1CC1
InChIInChI=1S/C21H27N7O/c1-26(16-7-8-16)21-24-19(23-9-14-29)18(15-22)20(25-21)28-12-10-27(11-13-28)17-5-3-2-4-6-17/h2-6,16,29H,7-14H2,1H3,(H,23,24,25)
InChIKeyXMIREELCFMLAMH-UHFFFAOYSA-N
XLogP1.68
TPSA91.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(methyl)amino]-4-(2-hydroxyethylamino)-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-[cyclopropyl(methyl)amino]-4-(2-hydroxyethylamino)-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile (CID 69034526) is 2-[cyclopropyl(methyl)amino]-4-(2-hydroxyethylamino)-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[cyclopropyl(methyl)amino]-4-(2-hydroxyethylamino)-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[cyclopropyl(methyl)amino]-4-(2-hydroxyethylamino)-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile is CN(c1nc(NCCO)c(C#N)c(N2CCN(c3ccccc3)CC2)n1)C1CC1.
What is the InChIKey of 2-[cyclopropyl(methyl)amino]-4-(2-hydroxyethylamino)-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile?
The InChIKey is XMIREELCFMLAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-26(16-7-8-16)21-24-19(23-9-14-29)18(15-22)20(25-21)28-12-10-27(11-13-28)17-5-3-2-4-6-17/h2-6,16,29H,7-14H2,1H3,(H,23,24,25).
What are the key properties of 2-[cyclopropyl(methyl)amino]-4-(2-hydroxyethylamino)-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile?
2-[cyclopropyl(methyl)amino]-4-(2-hydroxyethylamino)-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile has a molecular weight of 393.50 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(methyl)amino]-4-(2-hydroxyethylamino)-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 69034526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).