1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]urea

C17H29N5O2 — CID 95132243

IUPAC1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]urea
SMILESC[C@H]1CN(CCNC(=O)NCc2ccnc(N(C)C)c2)C[C@H](C)O1
InChIInChI=1S/C17H29N5O2/c1-13-11-22(12-14(2)24-13)8-7-19-17(23)20-10-15-5-6-18-16(9-15)21(3)4/h5-6,9,13-14H,7-8,10-12H2,1-4H3,(H2,19,20,23)/t13-,14-/m0/s1
InChIKeyCVFPIWCNGXXQEA-KBPBESRZSA-N
MW335.45 g/mol
LogP1.06
Rot. Bonds6

About 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]urea

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]urea (PubChem CID 95132243) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]urea
PubChem CID95132243
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]urea
SMILESC[C@H]1CN(CCNC(=O)NCc2ccnc(N(C)C)c2)C[C@H](C)O1
InChIInChI=1S/C17H29N5O2/c1-13-11-22(12-14(2)24-13)8-7-19-17(23)20-10-15-5-6-18-16(9-15)21(3)4/h5-6,9,13-14H,7-8,10-12H2,1-4H3,(H2,19,20,23)/t13-,14-/m0/s1
InChIKeyCVFPIWCNGXXQEA-KBPBESRZSA-N
XLogP1.06
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]urea with MolForge

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Related Compounds

(2R,6R)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2,6-dimethylmorpholine-4-sulfonamide
CID 94022877
1-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 154774201
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]urea
CID 86870775
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(oxan-2-yl)ethyl]urea
CID 75518588
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
CID 86994177
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 55743895
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426710
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(3-methylthiophen-2-yl)methyl]urea
CID 51082981
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94149449
(3S,4S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963403
1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(3-methyl-2-pyridinyl)urea
CID 94054024
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 47043891

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]urea?
The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]urea (CID 95132243) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]urea.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]urea?
The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]urea is C[C@H]1CN(CCNC(=O)NCc2ccnc(N(C)C)c2)C[C@H](C)O1.
What is the InChIKey of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]urea?
The InChIKey is CVFPIWCNGXXQEA-KBPBESRZSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-13-11-22(12-14(2)24-13)8-7-19-17(23)20-10-15-5-6-18-16(9-15)21(3)4/h5-6,9,13-14H,7-8,10-12H2,1-4H3,(H2,19,20,23)/t13-,14-/m0/s1.
What are the key properties of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]urea?
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]urea has a molecular weight of 335.45 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]urea is sourced from PubChem (CID 95132243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).