2-anilino-N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethylpyrimidine-5-carboxamide

C20H26N4O2 — CID 97149283

IUPAC2-anilino-N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethylpyrimidine-5-carboxamide
SMILESCCN(C(=O)c1cnc(Nc2ccccc2)nc1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C20H26N4O2/c1-4-24(17-10-11-26-20(2,3)12-17)18(25)15-13-21-19(22-14-15)23-16-8-6-5-7-9-16/h5-9,13-14,17H,4,10-12H2,1-3H3,(H,21,22,23)/t17-/m0/s1
InChIKeyVXXDMMYYURSFSK-KRWDZBQOSA-N
MW354.45 g/mol
LogP3.64
Rot. Bonds5

About 2-anilino-N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethylpyrimidine-5-carboxamide

2-anilino-N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethylpyrimidine-5-carboxamide (PubChem CID 97149283) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-anilino-N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-anilino-N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethylpyrimidine-5-carboxamide
PubChem CID97149283
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name2-anilino-N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethylpyrimidine-5-carboxamide
SMILESCCN(C(=O)c1cnc(Nc2ccccc2)nc1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C20H26N4O2/c1-4-24(17-10-11-26-20(2,3)12-17)18(25)15-13-21-19(22-14-15)23-16-8-6-5-7-9-16/h5-9,13-14,17H,4,10-12H2,1-3H3,(H,21,22,23)/t17-/m0/s1
InChIKeyVXXDMMYYURSFSK-KRWDZBQOSA-N
XLogP3.64
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[[5-[[(2,2-dimethyloxan-4-yl)-methylamino]methyl]pyrimidin-2-yl]amino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethylpyrimidine-5-carboxamide?
The IUPAC name of 2-anilino-N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethylpyrimidine-5-carboxamide (CID 97149283) is 2-anilino-N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-anilino-N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethylpyrimidine-5-carboxamide?
The canonical SMILES for 2-anilino-N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethylpyrimidine-5-carboxamide is CCN(C(=O)c1cnc(Nc2ccccc2)nc1)[C@H]1CCOC(C)(C)C1.
What is the InChIKey of 2-anilino-N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethylpyrimidine-5-carboxamide?
The InChIKey is VXXDMMYYURSFSK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-4-24(17-10-11-26-20(2,3)12-17)18(25)15-13-21-19(22-14-15)23-16-8-6-5-7-9-16/h5-9,13-14,17H,4,10-12H2,1-3H3,(H,21,22,23)/t17-/m0/s1.
What are the key properties of 2-anilino-N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethylpyrimidine-5-carboxamide?
2-anilino-N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethylpyrimidine-5-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethylpyrimidine-5-carboxamide is sourced from PubChem (CID 97149283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).