[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone

C18H23N5O3 — CID 134077601

IUPAC[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CCOCC2(CC(CNc3ncccn3)CO2)C1
InChIInChI=1S/C18H23N5O3/c24-16(15-3-1-4-19-15)23-7-8-25-13-18(12-23)9-14(11-26-18)10-22-17-20-5-2-6-21-17/h1-6,14,19H,7-13H2,(H,20,21,22)
InChIKeyHTVCBQPQUKYJQS-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.16
Rot. Bonds4

About [3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone

[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 134077601) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is [3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID134077601
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CCOCC2(CC(CNc3ncccn3)CO2)C1
InChIInChI=1S/C18H23N5O3/c24-16(15-3-1-4-19-15)23-7-8-25-13-18(12-23)9-14(11-26-18)10-22-17-20-5-2-6-21-17/h1-6,14,19H,7-13H2,(H,20,21,22)
InChIKeyHTVCBQPQUKYJQS-UHFFFAOYSA-N
XLogP1.16
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3R,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
CID 124522071
N-[[(3S,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
CID 98778543
[(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1H-pyrrol-2-yl)methanone
CID 97398456
[3-[methyl(pyridin-2-ylmethyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1H-pyrrol-2-yl)methanone
CID 134074887
2-[3-[(pyridin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol
CID 131642807
1H-pyrrol-2-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone
CID 134070761
1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131685379
(4-methyl-1,3-oxazol-5-yl)-[(7R)-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124809714
(6R)-4-(furan-3-yl)-8-(1H-pyrrole-2-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97399570
[(6S)-8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(1H-pyrrol-2-yl)methanone
CID 97492105
[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone
CID 131640546
(3,5-dimethyl-1,2-oxazol-4-yl)-[(7S)-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124834860

Frequently Asked Questions

What is the IUPAC name of [3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone (CID 134077601) is [3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)N1CCOCC2(CC(CNc3ncccn3)CO2)C1.
What is the InChIKey of [3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is HTVCBQPQUKYJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c24-16(15-3-1-4-19-15)23-7-8-25-13-18(12-23)9-14(11-26-18)10-22-17-20-5-2-6-21-17/h1-6,14,19H,7-13H2,(H,20,21,22).
What are the key properties of [3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone?
[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 357.41 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 134077601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).