N-methyl-N-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]-2H-benzotriazole-5-carboxamide

C18H21N7O2 — CID 126429407

IUPACN-methyl-N-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]-2H-benzotriazole-5-carboxamide
SMILESCN(CCNc1cc([C@H]2CCOC2)ncn1)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C18H21N7O2/c1-25(18(26)12-2-3-14-16(8-12)23-24-22-14)6-5-19-17-9-15(20-11-21-17)13-4-7-27-10-13/h2-3,8-9,11,13H,4-7,10H2,1H3,(H,19,20,21)(H,22,23,24)/t13-/m0/s1
InChIKeyXWMSMEVTDZBUJQ-ZDUSSCGKSA-N
MW367.41 g/mol
LogP1.44
Rot. Bonds6

About N-methyl-N-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]-2H-benzotriazole-5-carboxamide

N-methyl-N-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]-2H-benzotriazole-5-carboxamide (PubChem CID 126429407) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-methyl-N-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]-2H-benzotriazole-5-carboxamide
PubChem CID126429407
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC NameN-methyl-N-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]-2H-benzotriazole-5-carboxamide
SMILESCN(CCNc1cc([C@H]2CCOC2)ncn1)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C18H21N7O2/c1-25(18(26)12-2-3-14-16(8-12)23-24-22-14)6-5-19-17-9-15(20-11-21-17)13-4-7-27-10-13/h2-3,8-9,11,13H,4-7,10H2,1H3,(H,19,20,21)(H,22,23,24)/t13-/m0/s1
InChIKeyXWMSMEVTDZBUJQ-ZDUSSCGKSA-N
XLogP1.44
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-methyl-N-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]-2H-benzotriazole-5-carboxamide (CID 126429407) is N-methyl-N-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-methyl-N-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-methyl-N-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]-2H-benzotriazole-5-carboxamide is CN(CCNc1cc([C@H]2CCOC2)ncn1)C(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-methyl-N-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is XWMSMEVTDZBUJQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-25(18(26)12-2-3-14-16(8-12)23-24-22-14)6-5-19-17-9-15(20-11-21-17)13-4-7-27-10-13/h2-3,8-9,11,13H,4-7,10H2,1H3,(H,19,20,21)(H,22,23,24)/t13-/m0/s1.
What are the key properties of N-methyl-N-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]-2H-benzotriazole-5-carboxamide?
N-methyl-N-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 126429407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).