1,1-dimethyl-3-[4-propan-2-yl-1-(2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]urea

C20H26N6O2 — CID 156606234

IUPAC1,1-dimethyl-3-[4-propan-2-yl-1-(2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]urea
SMILESCC(C)C1CN(C(=O)c2cnc(-c3cccnc3)nc2)CC1NC(=O)N(C)C
InChIInChI=1S/C20H26N6O2/c1-13(2)16-11-26(12-17(16)24-20(28)25(3)4)19(27)15-9-22-18(23-10-15)14-6-5-7-21-8-14/h5-10,13,16-17H,11-12H2,1-4H3,(H,24,28)
InChIKeyXVLCPQBLBQYUIX-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.91
Rot. Bonds4

About 1,1-dimethyl-3-[4-propan-2-yl-1-(2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]urea

1,1-dimethyl-3-[4-propan-2-yl-1-(2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]urea (PubChem CID 156606234) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1,1-dimethyl-3-[4-propan-2-yl-1-(2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[4-propan-2-yl-1-(2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]urea
PubChem CID156606234
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name1,1-dimethyl-3-[4-propan-2-yl-1-(2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]urea
SMILESCC(C)C1CN(C(=O)c2cnc(-c3cccnc3)nc2)CC1NC(=O)N(C)C
InChIInChI=1S/C20H26N6O2/c1-13(2)16-11-26(12-17(16)24-20(28)25(3)4)19(27)15-9-22-18(23-10-15)14-6-5-7-21-8-14/h5-10,13,16-17H,11-12H2,1-4H3,(H,24,28)
InChIKeyXVLCPQBLBQYUIX-UHFFFAOYSA-N
XLogP1.91
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-(quinoxaline-6-carbonyl)pyrrolidin-3-yl]urea
CID 72895371
1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea
CID 156606497
3-[1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 156607039
3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 72845206
1,1-dimethyl-3-[(3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea
CID 72927794
(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 156605241
1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea
CID 72881887
N-[1-(2-pyridin-3-ylpyrimidine-5-carbonyl)piperidin-4-yl]methanesulfonamide
CID 72890935
[(2R)-2-(4-methylpentyl)morpholin-4-yl]-(2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 95558114
[2-(4-methylpentyl)morpholin-4-yl]-(2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 56878736
3-[1-[3-(2-methoxyphenyl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 156606821
5-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-2-ethylpyrimidine
CID 72892763

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[4-propan-2-yl-1-(2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[4-propan-2-yl-1-(2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]urea (CID 156606234) is 1,1-dimethyl-3-[4-propan-2-yl-1-(2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[4-propan-2-yl-1-(2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[4-propan-2-yl-1-(2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]urea is CC(C)C1CN(C(=O)c2cnc(-c3cccnc3)nc2)CC1NC(=O)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-[4-propan-2-yl-1-(2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]urea?
The InChIKey is XVLCPQBLBQYUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-13(2)16-11-26(12-17(16)24-20(28)25(3)4)19(27)15-9-22-18(23-10-15)14-6-5-7-21-8-14/h5-10,13,16-17H,11-12H2,1-4H3,(H,24,28).
What are the key properties of 1,1-dimethyl-3-[4-propan-2-yl-1-(2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]urea?
1,1-dimethyl-3-[4-propan-2-yl-1-(2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]urea has a molecular weight of 382.47 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[4-propan-2-yl-1-(2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 156606234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).