2,4-diamino-6-phenylmethoxypyrimidine-5-carbaldehyde

C12H12N4O2 — CID 18435681

IUPAC2,4-diamino-6-phenylmethoxypyrimidine-5-carbaldehyde
SMILESNc1nc(N)c(C=O)c(OCc2ccccc2)n1
InChIInChI=1S/C12H12N4O2/c13-10-9(6-17)11(16-12(14)15-10)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,13,14,15,16)
InChIKeyKBFODOBNQPKWQN-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.03
Rot. Bonds4

About 2,4-diamino-6-phenylmethoxypyrimidine-5-carbaldehyde

2,4-diamino-6-phenylmethoxypyrimidine-5-carbaldehyde (PubChem CID 18435681) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2,4-diamino-6-phenylmethoxypyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2,4-diamino-6-phenylmethoxypyrimidine-5-carbaldehyde
PubChem CID18435681
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name2,4-diamino-6-phenylmethoxypyrimidine-5-carbaldehyde
SMILESNc1nc(N)c(C=O)c(OCc2ccccc2)n1
InChIInChI=1S/C12H12N4O2/c13-10-9(6-17)11(16-12(14)15-10)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,13,14,15,16)
InChIKeyKBFODOBNQPKWQN-UHFFFAOYSA-N
XLogP1.03
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5,6-Triamino-4-Benzyloxypyrimidine
CID 9816044
2,6-Diamino-4-(benzyloxy)pyrimidine
CID 10130617
6-(Benzyloxy)-5-bromopyrimidine-2,4-diamine
CID 14479617
4-N-methyl-6-phenylmethoxypyrimidine-2,4-diamine
CID 80858380
4-Amino-2-cyclopentyloxy-6-(2-fluorophenoxy)pyrimidine-5-carboxamide
CID 70683675
Pyrimidine deriv. 13c
CID 5329593
2-Amino-4-methoxy-6-phenylmethoxypyrimidine-5-carbaldehyde
CID 89672338
6-(Cyclohexylmethoxy)-5-(furan-2-yl)pyrimidine-2,4-diamine
CID 46221880
6-[(4-Fluorophenyl)methoxy]pyrimidine-2,4-diamine
CID 10752147
2-Amino-6-benzyloxy-4-fluoropyrimidine
CID 14717230
4-Amino-6-[(3-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde
CID 87389801
4-Amino-6-[(4-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde
CID 87390067

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-phenylmethoxypyrimidine-5-carbaldehyde?
The IUPAC name of 2,4-diamino-6-phenylmethoxypyrimidine-5-carbaldehyde (CID 18435681) is 2,4-diamino-6-phenylmethoxypyrimidine-5-carbaldehyde.
What is the SMILES notation for 2,4-diamino-6-phenylmethoxypyrimidine-5-carbaldehyde?
The canonical SMILES for 2,4-diamino-6-phenylmethoxypyrimidine-5-carbaldehyde is Nc1nc(N)c(C=O)c(OCc2ccccc2)n1.
What is the InChIKey of 2,4-diamino-6-phenylmethoxypyrimidine-5-carbaldehyde?
The InChIKey is KBFODOBNQPKWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c13-10-9(6-17)11(16-12(14)15-10)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,13,14,15,16).
What are the key properties of 2,4-diamino-6-phenylmethoxypyrimidine-5-carbaldehyde?
2,4-diamino-6-phenylmethoxypyrimidine-5-carbaldehyde has a molecular weight of 244.25 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-phenylmethoxypyrimidine-5-carbaldehyde is sourced from PubChem (CID 18435681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).