1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea

C20H23N5O3 — CID 97456754

IUPAC1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea
SMILESO=C(NCc1cnn2cccnc12)Nc1ccc(OC[C@@H]2CCCCO2)cc1
InChIInChI=1S/C20H23N5O3/c26-20(22-12-15-13-23-25-10-3-9-21-19(15)25)24-16-5-7-17(8-6-16)28-14-18-4-1-2-11-27-18/h3,5-10,13,18H,1-2,4,11-12,14H2,(H2,22,24,26)/t18-/m0/s1
InChIKeyZXTIMHFIOQSGMN-SFHVURJKSA-N
MW381.44 g/mol
LogP3.00
Rot. Bonds6

About 1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea

1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea (PubChem CID 97456754) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea
PubChem CID97456754
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea
SMILESO=C(NCc1cnn2cccnc12)Nc1ccc(OC[C@@H]2CCCCO2)cc1
InChIInChI=1S/C20H23N5O3/c26-20(22-12-15-13-23-25-10-3-9-21-19(15)25)24-16-5-7-17(8-6-16)28-14-18-4-1-2-11-27-18/h3,5-10,13,18H,1-2,4,11-12,14H2,(H2,22,24,26)/t18-/m0/s1
InChIKeyZXTIMHFIOQSGMN-SFHVURJKSA-N
XLogP3.00
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2R)-oxan-2-yl]methoxy]-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)acetamide
CID 99980933
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea
CID 97438213
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[4-[[(2R)-oxan-2-yl]methoxy]phenyl]urea
CID 97438214
1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea
CID 125177372
1-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 97435833
4-(oxolan-2-ylmethoxy)-N-(4-pyrazol-1-ylphenyl)benzamide
CID 86930592
1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 125160293
1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-[4-(oxolan-2-ylmethoxy)phenyl]urea
CID 118790558
3-(4-methylpyrazol-1-yl)-N-[4-[[(2R)-oxan-2-yl]methoxy]phenyl]propanamide
CID 164641994
1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2-oxopiperidin-1-yl)ethyl]urea
CID 118783157
3-[[[4-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 118768775

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea (CID 97456754) is 1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea is O=C(NCc1cnn2cccnc12)Nc1ccc(OC[C@@H]2CCCCO2)cc1.
What is the InChIKey of 1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea?
The InChIKey is ZXTIMHFIOQSGMN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N5O3/c26-20(22-12-15-13-23-25-10-3-9-21-19(15)25)24-16-5-7-17(8-6-16)28-14-18-4-1-2-11-27-18/h3,5-10,13,18H,1-2,4,11-12,14H2,(H2,22,24,26)/t18-/m0/s1.
What are the key properties of 1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea?
1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea has a molecular weight of 381.44 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea is sourced from PubChem (CID 97456754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).