N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride

C13H21ClF2N4O2 — CID 137081389

IUPACN-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(F)(F)CN.Cl
InChIInChI=1S/C13H20F2N4O2.ClH/c1-7-8(9(20)17-6-13(14,15)5-16)10(21)19-11(18-7)12(2,3)4;/h5-6,16H2,1-4H3,(H,17,20)(H,18,19,21);1H
InChIKeySGPRUSWBVSFSLU-UHFFFAOYSA-N
MW338.79 g/mol
LogP1.12
Rot. Bonds4

About N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride

N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride (PubChem CID 137081389) has the molecular formula C13H21ClF2N4O2 and a molecular weight of 338.79 g/mol. Its IUPAC name is N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
PubChem CID137081389
Molecular FormulaC13H21ClF2N4O2
Molecular Weight338.79 g/mol
Exact Mass338.13
IUPAC NameN-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(F)(F)CN.Cl
InChIInChI=1S/C13H20F2N4O2.ClH/c1-7-8(9(20)17-6-13(14,15)5-16)10(21)19-11(18-7)12(2,3)4;/h5-6,16H2,1-4H3,(H,17,20)(H,18,19,21);1H
InChIKeySGPRUSWBVSFSLU-UHFFFAOYSA-N
XLogP1.12
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride (CID 137081389) is N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride is Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(F)(F)CN.Cl.
What is the InChIKey of N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride?
The InChIKey is SGPRUSWBVSFSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O2.ClH/c1-7-8(9(20)17-6-13(14,15)5-16)10(21)19-11(18-7)12(2,3)4;/h5-6,16H2,1-4H3,(H,17,20)(H,18,19,21);1H.
What are the key properties of N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride?
N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride has a molecular weight of 338.79 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride is sourced from PubChem (CID 137081389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).