(7R)-2-N-(4-isocyano-3-methoxyphenyl)-7-(2-methoxyphenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

C23H23N5O2 — CID 123291400

IUPAC(7R)-2-N-(4-isocyano-3-methoxyphenyl)-7-(2-methoxyphenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
SMILES[C-]#[N+]c1ccc(Nc2nc(NC)c3c(n2)[C@@H](c2ccccc2OC)CC3)cc1OC
InChIInChI=1S/C23H23N5O2/c1-24-18-12-9-14(13-20(18)30-4)26-23-27-21-16(10-11-17(21)22(25-2)28-23)15-7-5-6-8-19(15)29-3/h5-9,12-13,16H,10-11H2,2-4H3,(H2,25,26,27,28)/t16-/m1/s1
InChIKeyZVVXANMZBPDDLD-MRXNPFEDSA-N
MW401.47 g/mol
LogP4.91
Rot. Bonds6

About (7R)-2-N-(4-isocyano-3-methoxyphenyl)-7-(2-methoxyphenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

(7R)-2-N-(4-isocyano-3-methoxyphenyl)-7-(2-methoxyphenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine (PubChem CID 123291400) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is (7R)-2-N-(4-isocyano-3-methoxyphenyl)-7-(2-methoxyphenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name(7R)-2-N-(4-isocyano-3-methoxyphenyl)-7-(2-methoxyphenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
PubChem CID123291400
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name(7R)-2-N-(4-isocyano-3-methoxyphenyl)-7-(2-methoxyphenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
SMILES[C-]#[N+]c1ccc(Nc2nc(NC)c3c(n2)[C@@H](c2ccccc2OC)CC3)cc1OC
InChIInChI=1S/C23H23N5O2/c1-24-18-12-9-14(13-20(18)30-4)26-23-27-21-16(10-11-17(21)22(25-2)28-23)15-7-5-6-8-19(15)29-3/h5-9,12-13,16H,10-11H2,2-4H3,(H2,25,26,27,28)/t16-/m1/s1
InChIKeyZVVXANMZBPDDLD-MRXNPFEDSA-N
XLogP4.91
TPSA72.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-N-(4-isocyano-3-methoxyphenyl)-7-(2-methoxyphenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
The IUPAC name of (7R)-2-N-(4-isocyano-3-methoxyphenyl)-7-(2-methoxyphenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine (CID 123291400) is (7R)-2-N-(4-isocyano-3-methoxyphenyl)-7-(2-methoxyphenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine.
What is the SMILES notation for (7R)-2-N-(4-isocyano-3-methoxyphenyl)-7-(2-methoxyphenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
The canonical SMILES for (7R)-2-N-(4-isocyano-3-methoxyphenyl)-7-(2-methoxyphenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine is [C-]#[N+]c1ccc(Nc2nc(NC)c3c(n2)[C@@H](c2ccccc2OC)CC3)cc1OC.
What is the InChIKey of (7R)-2-N-(4-isocyano-3-methoxyphenyl)-7-(2-methoxyphenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
The InChIKey is ZVVXANMZBPDDLD-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-24-18-12-9-14(13-20(18)30-4)26-23-27-21-16(10-11-17(21)22(25-2)28-23)15-7-5-6-8-19(15)29-3/h5-9,12-13,16H,10-11H2,2-4H3,(H2,25,26,27,28)/t16-/m1/s1.
What are the key properties of (7R)-2-N-(4-isocyano-3-methoxyphenyl)-7-(2-methoxyphenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
(7R)-2-N-(4-isocyano-3-methoxyphenyl)-7-(2-methoxyphenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine has a molecular weight of 401.47 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-N-(4-isocyano-3-methoxyphenyl)-7-(2-methoxyphenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine is sourced from PubChem (CID 123291400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).