1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]urea

C16H21N5O3 — CID 138025708

IUPAC1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]urea
SMILESCC(C)C(NC(=O)Nc1ccc2c(n1)OCCO2)c1cnn(C)c1
InChIInChI=1S/C16H21N5O3/c1-10(2)14(11-8-17-21(3)9-11)20-16(22)19-13-5-4-12-15(18-13)24-7-6-23-12/h4-5,8-10,14H,6-7H2,1-3H3,(H2,18,19,20,22)
InChIKeyKJYZZWCSKCQNEQ-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.11
Rot. Bonds4

About 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]urea

1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]urea (PubChem CID 138025708) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]urea
PubChem CID138025708
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]urea
SMILESCC(C)C(NC(=O)Nc1ccc2c(n1)OCCO2)c1cnn(C)c1
InChIInChI=1S/C16H21N5O3/c1-10(2)14(11-8-17-21(3)9-11)20-16(22)19-13-5-4-12-15(18-13)24-7-6-23-12/h4-5,8-10,14H,6-7H2,1-3H3,(H2,18,19,20,22)
InChIKeyKJYZZWCSKCQNEQ-UHFFFAOYSA-N
XLogP2.11
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-3-quinolin-2-ylurea
CID 136563591
1-(2,6-dimethyl-4-pyridinyl)-3-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]urea
CID 138027918
1-(2-tert-butylpyrazol-3-yl)-3-[(1S)-2-methyl-1-(1-methylpyrazol-4-yl)propyl]urea
CID 164636891
1-[3-(furan-2-yl)-1-methylpyrazol-4-yl]-3-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]urea
CID 138025781
1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea
CID 146129464
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 94019812
1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea
CID 95771368
1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea
CID 95771367
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 55740425
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea
CID 41439579
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 51226355
N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]furan-2-carboxamide
CID 35276451

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]urea?
The IUPAC name of 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]urea (CID 138025708) is 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]urea is CC(C)C(NC(=O)Nc1ccc2c(n1)OCCO2)c1cnn(C)c1.
What is the InChIKey of 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]urea?
The InChIKey is KJYZZWCSKCQNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-10(2)14(11-8-17-21(3)9-11)20-16(22)19-13-5-4-12-15(18-13)24-7-6-23-12/h4-5,8-10,14H,6-7H2,1-3H3,(H2,18,19,20,22).
What are the key properties of 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]urea?
1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]urea has a molecular weight of 331.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]urea is sourced from PubChem (CID 138025708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).