1-[[2-amino-6-methyl-5-(2-phenylethenyl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol

C19H24N4O3 — CID 91397284

IUPAC1-[[2-amino-6-methyl-5-(2-phenylethenyl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(N)nc(NC2(O)CCC(CO)C2O)c1C=Cc1ccccc1
InChIInChI=1S/C19H24N4O3/c1-12-15(8-7-13-5-3-2-4-6-13)17(22-18(20)21-12)23-19(26)10-9-14(11-24)16(19)25/h2-8,14,16,24-26H,9-11H2,1H3,(H3,20,21,22,23)
InChIKeyMPSINMCIVLKVSQ-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.40
Rot. Bonds5

About 1-[[2-amino-6-methyl-5-(2-phenylethenyl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol

1-[[2-amino-6-methyl-5-(2-phenylethenyl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 91397284) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[[2-amino-6-methyl-5-(2-phenylethenyl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name1-[[2-amino-6-methyl-5-(2-phenylethenyl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID91397284
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name1-[[2-amino-6-methyl-5-(2-phenylethenyl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(N)nc(NC2(O)CCC(CO)C2O)c1C=Cc1ccccc1
InChIInChI=1S/C19H24N4O3/c1-12-15(8-7-13-5-3-2-4-6-13)17(22-18(20)21-12)23-19(26)10-9-14(11-24)16(19)25/h2-8,14,16,24-26H,9-11H2,1H3,(H3,20,21,22,23)
InChIKeyMPSINMCIVLKVSQ-UHFFFAOYSA-N
XLogP1.40
TPSA124.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-amino-6-methyl-5-(2-phenylethenyl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of 1-[[2-amino-6-methyl-5-(2-phenylethenyl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (CID 91397284) is 1-[[2-amino-6-methyl-5-(2-phenylethenyl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for 1-[[2-amino-6-methyl-5-(2-phenylethenyl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for 1-[[2-amino-6-methyl-5-(2-phenylethenyl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(N)nc(NC2(O)CCC(CO)C2O)c1C=Cc1ccccc1.
What is the InChIKey of 1-[[2-amino-6-methyl-5-(2-phenylethenyl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is MPSINMCIVLKVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-12-15(8-7-13-5-3-2-4-6-13)17(22-18(20)21-12)23-19(26)10-9-14(11-24)16(19)25/h2-8,14,16,24-26H,9-11H2,1H3,(H3,20,21,22,23).
What are the key properties of 1-[[2-amino-6-methyl-5-(2-phenylethenyl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?
1-[[2-amino-6-methyl-5-(2-phenylethenyl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 356.43 g/mol, XLogP of 1.40, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-amino-6-methyl-5-(2-phenylethenyl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 91397284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).