1'-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-4-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine

C22H27ClN4O — CID 131640517

IUPAC1'-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-4-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
SMILESCc1nc(NCC2CC2)nc2c1COCC21CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H27ClN4O/c1-15-19-12-28-14-22(20(19)26-21(25-15)24-10-16-2-3-16)8-9-27(13-22)11-17-4-6-18(23)7-5-17/h4-7,16H,2-3,8-14H2,1H3,(H,24,25,26)
InChIKeyNKRCMKABPPZXRA-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.93
Rot. Bonds5

About 1'-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-4-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine

1'-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-4-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine (PubChem CID 131640517) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 1'-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-4-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine.

Molecular Properties

Compound Name1'-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-4-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
PubChem CID131640517
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name1'-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-4-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
SMILESCc1nc(NCC2CC2)nc2c1COCC21CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H27ClN4O/c1-15-19-12-28-14-22(20(19)26-21(25-15)24-10-16-2-3-16)8-9-27(13-22)11-17-4-6-18(23)7-5-17/h4-7,16H,2-3,8-14H2,1H3,(H,24,25,26)
InChIKeyNKRCMKABPPZXRA-UHFFFAOYSA-N
XLogP3.93
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-4-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine?
The IUPAC name of 1'-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-4-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine (CID 131640517) is 1'-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-4-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine.
What is the SMILES notation for 1'-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-4-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine?
The canonical SMILES for 1'-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-4-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine is Cc1nc(NCC2CC2)nc2c1COCC21CCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1'-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-4-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine?
The InChIKey is NKRCMKABPPZXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c1-15-19-12-28-14-22(20(19)26-21(25-15)24-10-16-2-3-16)8-9-27(13-22)11-17-4-6-18(23)7-5-17/h4-7,16H,2-3,8-14H2,1H3,(H,24,25,26).
What are the key properties of 1'-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-4-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine?
1'-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-4-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine has a molecular weight of 398.94 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-4-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine is sourced from PubChem (CID 131640517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).