N-[[(3S,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine

C18H26N6O2 — CID 98778543

IUPACN-[[(3S,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
SMILESCn1ccnc1CN1CCOC[C@]2(C[C@@H](CNc3ncccn3)CO2)C1
InChIInChI=1S/C18H26N6O2/c1-23-6-5-19-16(23)11-24-7-8-25-14-18(13-24)9-15(12-26-18)10-22-17-20-3-2-4-21-17/h2-6,15H,7-14H2,1H3,(H,20,21,22)/t15-,18-/m0/s1
InChIKeySHNARACYDASRPU-YJBOKZPZSA-N
MW358.45 g/mol
LogP0.93
Rot. Bonds5

About N-[[(3S,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine

N-[[(3S,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine (PubChem CID 98778543) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is N-[[(3S,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(3S,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
PubChem CID98778543
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC NameN-[[(3S,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
SMILESCn1ccnc1CN1CCOC[C@]2(C[C@@H](CNc3ncccn3)CO2)C1
InChIInChI=1S/C18H26N6O2/c1-23-6-5-19-16(23)11-24-7-8-25-14-18(13-24)9-15(12-26-18)10-22-17-20-3-2-4-21-17/h2-6,15H,7-14H2,1H3,(H,20,21,22)/t15-,18-/m0/s1
InChIKeySHNARACYDASRPU-YJBOKZPZSA-N
XLogP0.93
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
2-[3-[(pyridin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol
CID 131642807
N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
CID 134077586
10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131649078
(5S)-10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472318
4-[(1-methylimidazol-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 134070464
[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone
CID 134077601
7-[(1-methylimidazol-2-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076701
N,N-dimethyl-1-[(3R,5R)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine
CID 97375201
N-methyl-7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131662354
3-methyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
CID 131655708
3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
CID 131661264

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 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) is N-[[(3S,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[(3S,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[(3S,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine is Cn1ccnc1CN1CCOC[C@]2(C[C@@H](CNc3ncccn3)CO2)C1.
What is the InChIKey of N-[[(3S,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is SHNARACYDASRPU-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-23-6-5-19-16(23)11-24-7-8-25-14-18(13-24)9-15(12-26-18)10-22-17-20-3-2-4-21-17/h2-6,15H,7-14H2,1H3,(H,20,21,22)/t15-,18-/m0/s1.
What are the key properties of N-[[(3S,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine?
N-[[(3S,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine has a molecular weight of 358.45 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 98778543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).