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

C12H20N6O2 — CID 70976826

IUPAC2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N)nc1N1CCCN(CCO)CC1
InChIInChI=1S/C12H20N6O2/c13-10(20)9-8-15-12(14)16-11(9)18-3-1-2-17(4-5-18)6-7-19/h8,19H,1-7H2,(H2,13,20)(H2,14,15,16)
InChIKeyVEAHYWGWQLEHCI-UHFFFAOYSA-N
MW280.33 g/mol
LogP-1.34
Rot. Bonds4

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

2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide (PubChem CID 70976826) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide
PubChem CID70976826
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N)nc1N1CCCN(CCO)CC1
InChIInChI=1S/C12H20N6O2/c13-10(20)9-8-15-12(14)16-11(9)18-3-1-2-17(4-5-18)6-7-19/h8,19H,1-7H2,(H2,13,20)(H2,14,15,16)
InChIKeyVEAHYWGWQLEHCI-UHFFFAOYSA-N
XLogP-1.34
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide (CID 70976826) is 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide is NC(=O)c1cnc(N)nc1N1CCCN(CCO)CC1.
What is the InChIKey of 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide?
The InChIKey is VEAHYWGWQLEHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c13-10(20)9-8-15-12(14)16-11(9)18-3-1-2-17(4-5-18)6-7-19/h8,19H,1-7H2,(H2,13,20)(H2,14,15,16).
What are the key properties of 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide?
2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxamide has a molecular weight of 280.33 g/mol, XLogP of -1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 70976826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).