2-(cyclopropylmethyl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-6-methylpyrimidin-4-amine

C21H27N3O — CID 166382888

IUPAC2-(cyclopropylmethyl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-6-methylpyrimidin-4-amine
SMILESCOc1ccc2c(c1)CC(Nc1cc(C)nc(CC3CC3)n1)CCC2
InChIInChI=1S/C21H27N3O/c1-14-10-20(24-21(22-14)11-15-6-7-15)23-18-5-3-4-16-8-9-19(25-2)13-17(16)12-18/h8-10,13,15,18H,3-7,11-12H2,1-2H3,(H,22,23,24)
InChIKeyWKPFPLAVBNRJEV-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.11
Rot. Bonds5

About 2-(cyclopropylmethyl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-6-methylpyrimidin-4-amine

2-(cyclopropylmethyl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-6-methylpyrimidin-4-amine (PubChem CID 166382888) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-6-methylpyrimidin-4-amine
PubChem CID166382888
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-(cyclopropylmethyl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-6-methylpyrimidin-4-amine
SMILESCOc1ccc2c(c1)CC(Nc1cc(C)nc(CC3CC3)n1)CCC2
InChIInChI=1S/C21H27N3O/c1-14-10-20(24-21(22-14)11-15-6-7-15)23-18-5-3-4-16-8-9-19(25-2)13-17(16)12-18/h8-10,13,15,18H,3-7,11-12H2,1-2H3,(H,22,23,24)
InChIKeyWKPFPLAVBNRJEV-UHFFFAOYSA-N
XLogP4.11
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-6-methylpyrimidin-4-amine?
The IUPAC name of 2-(cyclopropylmethyl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-6-methylpyrimidin-4-amine (CID 166382888) is 2-(cyclopropylmethyl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(cyclopropylmethyl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-(cyclopropylmethyl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-6-methylpyrimidin-4-amine is COc1ccc2c(c1)CC(Nc1cc(C)nc(CC3CC3)n1)CCC2.
What is the InChIKey of 2-(cyclopropylmethyl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-6-methylpyrimidin-4-amine?
The InChIKey is WKPFPLAVBNRJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-14-10-20(24-21(22-14)11-15-6-7-15)23-18-5-3-4-16-8-9-19(25-2)13-17(16)12-18/h8-10,13,15,18H,3-7,11-12H2,1-2H3,(H,22,23,24).
What are the key properties of 2-(cyclopropylmethyl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-6-methylpyrimidin-4-amine?
2-(cyclopropylmethyl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-6-methylpyrimidin-4-amine has a molecular weight of 337.47 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 166382888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).