benzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate

C30H24N2O2 — CID 174637387

IUPACbenzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate
SMILESO=C(OCc1ccccc1)c1cnc(C2CCCc3ccc4c(ccc5ccccc54)c32)nc1
InChIInChI=1S/C30H24N2O2/c33-30(34-19-20-7-2-1-3-8-20)23-17-31-29(32-18-23)27-12-6-10-22-14-15-25-24-11-5-4-9-21(24)13-16-26(25)28(22)27/h1-5,7-9,11,13-18,27H,6,10,12,19H2
InChIKeyAPVQSYVCNMARHD-UHFFFAOYSA-N
MW444.53 g/mol
LogP6.61
Rot. Bonds4

About benzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate

benzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate (PubChem CID 174637387) has the molecular formula C30H24N2O2 and a molecular weight of 444.53 g/mol. Its IUPAC name is benzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate
PubChem CID174637387
Molecular FormulaC30H24N2O2
Molecular Weight444.53 g/mol
Exact Mass444.18
IUPAC Namebenzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate
SMILESO=C(OCc1ccccc1)c1cnc(C2CCCc3ccc4c(ccc5ccccc54)c32)nc1
InChIInChI=1S/C30H24N2O2/c33-30(34-19-20-7-2-1-3-8-20)23-17-31-29(32-18-23)27-12-6-10-22-14-15-25-24-11-5-4-9-21(24)13-16-26(25)28(22)27/h1-5,7-9,11,13-18,27H,6,10,12,19H2
InChIKeyAPVQSYVCNMARHD-UHFFFAOYSA-N
XLogP6.61
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate?
The IUPAC name of benzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate (CID 174637387) is benzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate is O=C(OCc1ccccc1)c1cnc(C2CCCc3ccc4c(ccc5ccccc54)c32)nc1.
What is the InChIKey of benzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate?
The InChIKey is APVQSYVCNMARHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O2/c33-30(34-19-20-7-2-1-3-8-20)23-17-31-29(32-18-23)27-12-6-10-22-14-15-25-24-11-5-4-9-21(24)13-16-26(25)28(22)27/h1-5,7-9,11,13-18,27H,6,10,12,19H2.
What are the key properties of benzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate?
benzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 174637387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).