carbamoyl 4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-(methylamino)pyrimidine-2-carboximidate

C13H21N7O2 — CID 134467634

IUPACcarbamoyl 4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-(methylamino)pyrimidine-2-carboximidate
SMILES[H]/N=C(\OC(N)=O)c1nc(N)c(NC)c(N[C@H](C)C2CCC2)n1
InChIInChI=1S/C13H21N7O2/c1-6(7-4-3-5-7)18-11-8(17-2)9(14)19-12(20-11)10(15)22-13(16)21/h6-7,15,17H,3-5H2,1-2H3,(H2,16,21)(H3,14,18,19,20)/b15-10-/t6-/m1/s1
InChIKeyCFFWSKXTCMBQKF-CKIOPKJNSA-N
MW307.36 g/mol
LogP1.12
Rot. Bonds5

About carbamoyl 4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-(methylamino)pyrimidine-2-carboximidate

carbamoyl 4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-(methylamino)pyrimidine-2-carboximidate (PubChem CID 134467634) has the molecular formula C13H21N7O2 and a molecular weight of 307.36 g/mol. Its IUPAC name is carbamoyl 4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-(methylamino)pyrimidine-2-carboximidate.

Molecular Properties

Compound Namecarbamoyl 4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-(methylamino)pyrimidine-2-carboximidate
PubChem CID134467634
Molecular FormulaC13H21N7O2
Molecular Weight307.36 g/mol
Exact Mass307.18
IUPAC Namecarbamoyl 4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-(methylamino)pyrimidine-2-carboximidate
SMILES[H]/N=C(\OC(N)=O)c1nc(N)c(NC)c(N[C@H](C)C2CCC2)n1
InChIInChI=1S/C13H21N7O2/c1-6(7-4-3-5-7)18-11-8(17-2)9(14)19-12(20-11)10(15)22-13(16)21/h6-7,15,17H,3-5H2,1-2H3,(H2,16,21)(H3,14,18,19,20)/b15-10-/t6-/m1/s1
InChIKeyCFFWSKXTCMBQKF-CKIOPKJNSA-N
XLogP1.12
TPSA152.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-(methylamino)pyrimidine-2-carboximidate?
The IUPAC name of carbamoyl 4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-(methylamino)pyrimidine-2-carboximidate (CID 134467634) is carbamoyl 4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-(methylamino)pyrimidine-2-carboximidate.
What is the SMILES notation for carbamoyl 4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-(methylamino)pyrimidine-2-carboximidate?
The canonical SMILES for carbamoyl 4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-(methylamino)pyrimidine-2-carboximidate is [H]/N=C(\OC(N)=O)c1nc(N)c(NC)c(N[C@H](C)C2CCC2)n1.
What is the InChIKey of carbamoyl 4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-(methylamino)pyrimidine-2-carboximidate?
The InChIKey is CFFWSKXTCMBQKF-CKIOPKJNSA-N. The full InChI is InChI=1S/C13H21N7O2/c1-6(7-4-3-5-7)18-11-8(17-2)9(14)19-12(20-11)10(15)22-13(16)21/h6-7,15,17H,3-5H2,1-2H3,(H2,16,21)(H3,14,18,19,20)/b15-10-/t6-/m1/s1.
What are the key properties of carbamoyl 4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-(methylamino)pyrimidine-2-carboximidate?
carbamoyl 4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-(methylamino)pyrimidine-2-carboximidate has a molecular weight of 307.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-(methylamino)pyrimidine-2-carboximidate is sourced from PubChem (CID 134467634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).