N-[[4-(dimethylamino)-6-[(3S)-piperidin-3-yl]pyrimidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C22H29N5O3 — CID 92624444

IUPACN-[[4-(dimethylamino)-6-[(3S)-piperidin-3-yl]pyrimidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN(Cc1nc([C@H]2CCCNC2)cc(N(C)C)n1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H29N5O3/c1-26(2)21-12-17(16-5-4-8-23-13-16)24-20(25-21)14-27(3)22(28)15-6-7-18-19(11-15)30-10-9-29-18/h6-7,11-12,16,23H,4-5,8-10,13-14H2,1-3H3/t16-/m0/s1
InChIKeyQOXVVQSBXPPRJS-INIZCTEOSA-N
MW411.51 g/mol
LogP2.05
Rot. Bonds5

About N-[[4-(dimethylamino)-6-[(3S)-piperidin-3-yl]pyrimidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[[4-(dimethylamino)-6-[(3S)-piperidin-3-yl]pyrimidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 92624444) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[[4-(dimethylamino)-6-[(3S)-piperidin-3-yl]pyrimidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)-6-[(3S)-piperidin-3-yl]pyrimidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID92624444
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-[[4-(dimethylamino)-6-[(3S)-piperidin-3-yl]pyrimidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN(Cc1nc([C@H]2CCCNC2)cc(N(C)C)n1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H29N5O3/c1-26(2)21-12-17(16-5-4-8-23-13-16)24-20(25-21)14-27(3)22(28)15-6-7-18-19(11-15)30-10-9-29-18/h6-7,11-12,16,23H,4-5,8-10,13-14H2,1-3H3/t16-/m0/s1
InChIKeyQOXVVQSBXPPRJS-INIZCTEOSA-N
XLogP2.05
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-4-[(3S)-piperidin-3-yl]benzamide
CID 97200510
N-[[4-(dimethylamino)-6-[(3R)-piperidin-3-yl]pyrimidin-2-yl]methyl]-N-methyl-2-(2-methylquinolin-4-yl)oxyacetamide
CID 92624383
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpiperidine-3-carboxamide
CID 81125976
N-methyl-N-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 71642366
N,N-dimethyl-2-[[methyl(quinolin-5-ylmethyl)amino]methyl]-6-[(3S)-piperidin-3-yl]pyrimidin-4-amine
CID 92624402
N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzamide
CID 110250823
N-methyl-3-piperidin-3-yl-N-(quinoxalin-2-ylmethyl)benzamide
CID 72891203
N-[[4-(dimethylamino)-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-4-(methoxymethyl)-N-methylbenzamide
CID 95812334
3-(4-methoxyphenyl)-N-methyl-N-[[4-(methylamino)-6-[(3S)-piperidin-3-yl]pyrimidin-2-yl]methyl]propanamide
CID 92624340
3-(4-methoxyphenyl)-N-methyl-N-[[4-(methylamino)-6-[(3R)-piperidin-3-yl]pyrimidin-2-yl]methyl]propanamide
CID 92624339
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134057917

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)-6-[(3S)-piperidin-3-yl]pyrimidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)-6-[(3S)-piperidin-3-yl]pyrimidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 92624444) is N-[[4-(dimethylamino)-6-[(3S)-piperidin-3-yl]pyrimidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)-6-[(3S)-piperidin-3-yl]pyrimidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)-6-[(3S)-piperidin-3-yl]pyrimidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CN(Cc1nc([C@H]2CCCNC2)cc(N(C)C)n1)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[4-(dimethylamino)-6-[(3S)-piperidin-3-yl]pyrimidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is QOXVVQSBXPPRJS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-26(2)21-12-17(16-5-4-8-23-13-16)24-20(25-21)14-27(3)22(28)15-6-7-18-19(11-15)30-10-9-29-18/h6-7,11-12,16,23H,4-5,8-10,13-14H2,1-3H3/t16-/m0/s1.
What are the key properties of N-[[4-(dimethylamino)-6-[(3S)-piperidin-3-yl]pyrimidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[[4-(dimethylamino)-6-[(3S)-piperidin-3-yl]pyrimidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)-6-[(3S)-piperidin-3-yl]pyrimidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 92624444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).