2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide;formamide

C13H23N7O3 — CID 175299864

IUPAC2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide;formamide
SMILESNC(=O)c1cnc(N)nc1N1CCCN(CCO)CC1.NC=O
InChIInChI=1S/C12H20N6O2.CH3NO/c13-10(20)9-8-15-12(14)16-11(9)18-3-1-2-17(4-5-18)6-7-19;2-1-3/h8,19H,1-7H2,(H2,13,20)(H2,14,15,16);1H,(H2,2,3)
InChIKeyHIYUCNINMBCYQX-UHFFFAOYSA-N
MW325.37 g/mol
LogP-2.24
Rot. Bonds4

About 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide;formamide

2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide;formamide (PubChem CID 175299864) has the molecular formula C13H23N7O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide;formamide.

Molecular Properties

Compound Name2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide;formamide
PubChem CID175299864
Molecular FormulaC13H23N7O3
Molecular Weight325.37 g/mol
Exact Mass325.19
IUPAC Name2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide;formamide
SMILESNC(=O)c1cnc(N)nc1N1CCCN(CCO)CC1.NC=O
InChIInChI=1S/C12H20N6O2.CH3NO/c13-10(20)9-8-15-12(14)16-11(9)18-3-1-2-17(4-5-18)6-7-19;2-1-3/h8,19H,1-7H2,(H2,13,20)(H2,14,15,16);1H,(H2,2,3)
InChIKeyHIYUCNINMBCYQX-UHFFFAOYSA-N
XLogP-2.24
TPSA164.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 5-2.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide;formamide?
The IUPAC name of 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide;formamide (CID 175299864) is 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide;formamide.
What is the SMILES notation for 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide;formamide?
The canonical SMILES for 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide;formamide is NC(=O)c1cnc(N)nc1N1CCCN(CCO)CC1.NC=O.
What is the InChIKey of 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide;formamide?
The InChIKey is HIYUCNINMBCYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2.CH3NO/c13-10(20)9-8-15-12(14)16-11(9)18-3-1-2-17(4-5-18)6-7-19;2-1-3/h8,19H,1-7H2,(H2,13,20)(H2,14,15,16);1H,(H2,2,3).
What are the key properties of 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide;formamide?
2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide;formamide has a molecular weight of 325.37 g/mol, XLogP of -2.24, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide;formamide is sourced from PubChem (CID 175299864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).