N-[4-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

C23H33N5O2 — CID 110130013

IUPACN-[4-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
SMILESCCN(CC)[C@@H]1CCO[C@H](c2ccc(NC(=O)c3cnc(N(C)C)nc3C)cc2)C1
InChIInChI=1S/C23H33N5O2/c1-6-28(7-2)19-12-13-30-21(14-19)17-8-10-18(11-9-17)26-22(29)20-15-24-23(27(4)5)25-16(20)3/h8-11,15,19,21H,6-7,12-14H2,1-5H3,(H,26,29)/t19-,21+/m1/s1
InChIKeyQIPZMRCLPJSIGM-CTNGQTDRSA-N
MW411.55 g/mol
LogP3.67
Rot. Bonds7

About N-[4-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

N-[4-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide (PubChem CID 110130013) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[4-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
PubChem CID110130013
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC NameN-[4-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
SMILESCCN(CC)[C@@H]1CCO[C@H](c2ccc(NC(=O)c3cnc(N(C)C)nc3C)cc2)C1
InChIInChI=1S/C23H33N5O2/c1-6-28(7-2)19-12-13-30-21(14-19)17-8-10-18(11-9-17)26-22(29)20-15-24-23(27(4)5)25-16(20)3/h8-11,15,19,21H,6-7,12-14H2,1-5H3,(H,26,29)/t19-,21+/m1/s1
InChIKeyQIPZMRCLPJSIGM-CTNGQTDRSA-N
XLogP3.67
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[4-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide (CID 110130013) is N-[4-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide is CCN(CC)[C@@H]1CCO[C@H](c2ccc(NC(=O)c3cnc(N(C)C)nc3C)cc2)C1.
What is the InChIKey of N-[4-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide?
The InChIKey is QIPZMRCLPJSIGM-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-6-28(7-2)19-12-13-30-21(14-19)17-8-10-18(11-9-17)26-22(29)20-15-24-23(27(4)5)25-16(20)3/h8-11,15,19,21H,6-7,12-14H2,1-5H3,(H,26,29)/t19-,21+/m1/s1.
What are the key properties of N-[4-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide?
N-[4-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,4R)-4-(diethylamino)oxan-2-yl]phenyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 110130013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).