2-N-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine

C21H27N7O — CID 11625350

IUPAC2-N-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(C3CCCCC3)no2)n1
InChIInChI=1S/C21H27N7O/c1-13-9-19(24-20-11-17(26-27-20)15-7-8-15)25-21(23-13)22-12-16-10-18(28-29-16)14-5-3-2-4-6-14/h9-11,14-15H,2-8,12H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyQMRSHGFHCDGVJC-UHFFFAOYSA-N
MW393.50 g/mol
LogP4.78
Rot. Bonds7

About 2-N-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine

2-N-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine (PubChem CID 11625350) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-N-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine
PubChem CID11625350
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name2-N-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(C3CCCCC3)no2)n1
InChIInChI=1S/C21H27N7O/c1-13-9-19(24-20-11-17(26-27-20)15-7-8-15)25-21(23-13)22-12-16-10-18(28-29-16)14-5-3-2-4-6-14/h9-11,14-15H,2-8,12H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyQMRSHGFHCDGVJC-UHFFFAOYSA-N
XLogP4.78
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine (CID 11625350) is 2-N-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine is Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(C3CCCCC3)no2)n1.
What is the InChIKey of 2-N-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is QMRSHGFHCDGVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-13-9-19(24-20-11-17(26-27-20)15-7-8-15)25-21(23-13)22-12-16-10-18(28-29-16)14-5-3-2-4-6-14/h9-11,14-15H,2-8,12H2,1H3,(H3,22,23,24,25,26,27).
What are the key properties of 2-N-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine?
2-N-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 393.50 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 11625350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).